3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide

C39H37ClFN7O4 — CID 169169205

About 3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide

3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide (PubChem CID 169169205) has the molecular formula C39H37ClFN7O4 and a molecular weight of 722.22 g/mol. Its IUPAC name is 3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide
• PubChem CID: 169169205
• Molecular Formula: C39H37ClFN7O4
• Molecular Weight: 722.22 g/mol
• Exact Mass: 721.26
• IUPAC Name: 3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide
• SMILES: CC(=O)C1NNc2ccc(C(=O)Nc3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc21
• InChI: InChI=1S/C39H37ClFN7O4/c1-23(49)38-30-17-25(6-9-33(30)45-46-38)39(50)42-28-8-10-35-34(19-28)43-36(48(35)20-29-13-16-51-29)21-47-14-11-24(12-15-47)32-3-2-4-37(44-32)52-22-26-5-7-27(40)18-31(26)41/h2-11,17-19,29,38,45-46H,12-16,20-22H2,1H3,(H,42,50)/t29-,38?/m0/s1
• InChIKey: DHBZVSIQNJMHEV-SYOBGBQASA-N
• XLogP: 6.69
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.22
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide?

The IUPAC name of 3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide (CID 169169205) is 3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide.

What is the SMILES notation for 3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide?

The canonical SMILES for 3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide is CC(=O)C1NNc2ccc(C(=O)Nc3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc21.

What is the InChIKey of 3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide?

The InChIKey is DHBZVSIQNJMHEV-SYOBGBQASA-N. The full InChI is InChI=1S/C39H37ClFN7O4/c1-23(49)38-30-17-25(6-9-33(30)45-46-38)39(50)42-28-8-10-35-34(19-28)43-36(48(35)20-29-13-16-51-29)21-47-14-11-24(12-15-47)32-3-2-4-37(44-32)52-22-26-5-7-27(40)18-31(26)41/h2-11,17-19,29,38,45-46H,12-16,20-22H2,1H3,(H,42,50)/t29-,38?/m0/s1.

What are the key properties of 3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide?

3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide has a molecular weight of 722.22 g/mol, XLogP of 6.69, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 169169205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).